methyl 5-(4-tert-butylphenyl)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H31FN4O3S — CID 3892942

About methyl 5-(4-tert-butylphenyl)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 5-(4-tert-butylphenyl)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3892942) has the molecular formula C35H31FN4O3S and a molecular weight of 606.72 g/mol. Its IUPAC name is methyl 5-(4-tert-butylphenyl)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(4-tert-butylphenyl)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3892942
• Molecular Formula: C35H31FN4O3S
• Molecular Weight: 606.72 g/mol
• Exact Mass: 606.21
• IUPAC Name: methyl 5-(4-tert-butylphenyl)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3ccc(F)cc3)c(=O)n2C1c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C35H31FN4O3S/c1-21-29(33(42)43-5)31(23-11-15-25(16-12-23)35(2,3)4)40-32(41)28(44-34(40)37-21)19-24-20-39(27-9-7-6-8-10-27)38-30(24)22-13-17-26(36)18-14-22/h6-20,31H,1-5H3
• InChIKey: WTLNKKSJOFMOKJ-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 78.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.72
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-tert-butylphenyl)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 5-(4-tert-butylphenyl)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3892942) is methyl 5-(4-tert-butylphenyl)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 5-(4-tert-butylphenyl)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 5-(4-tert-butylphenyl)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3ccc(F)cc3)c(=O)n2C1c1ccc(C(C)(C)C)cc1.

What is the InChIKey of methyl 5-(4-tert-butylphenyl)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is WTLNKKSJOFMOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31FN4O3S/c1-21-29(33(42)43-5)31(23-11-15-25(16-12-23)35(2,3)4)40-32(41)28(44-34(40)37-21)19-24-20-39(27-9-7-6-8-10-27)38-30(24)22-13-17-26(36)18-14-22/h6-20,31H,1-5H3.

What are the key properties of methyl 5-(4-tert-butylphenyl)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl 5-(4-tert-butylphenyl)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 606.72 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(4-tert-butylphenyl)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3892942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).